GENERAL INFO

Title: 000190689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2428.13603577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8786 -2.8067 -3.6311 4.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9552 -146.2205 -134.8729 17.2845 8.5198 -8.5462

JOB |

Energies

Energy Value Units
SCF Done: -2428.13606820 Eh
Zero-point correction 0.182832 Eh
Thermal correction to Energy 0.201854 Eh
Thermal correction to Enthalpy 0.202798 Eh
Thermal correction to Gibbs Free Energy 0.133086 Eh
Sum of electronic and zero-point Energies -2427.953236 Eh
Sum of electronic and thermal Energies -2427.934214 Eh
Sum of electronic and thermal Enthalpies -2427.933270 Eh
Sum of electronic and thermal Free Energies -2428.002982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5794 -0.7153 -4.6465 4.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8677 -130.8007 -150.7023 4.5490 -18.9153 3.9298

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